Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
NH2CONH2 | Urea | 122.6 | 122.8 | -0.2 |
CH3CONH2 | Acetamide | 122.0 | 122.0 | -0.0 |
CHONH2 | formamide | 124.7 | 124.9 | -0.2 |
HNCO | Isocyanic acid | 172.6 | 172.9 | -0.3 |
B3LYP/6-311+G(3df,2p) for aNCO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.35 | -0.3 | -0.25 | -0.2 | -0.15 | -0.1 | -4.99999999999999E-02 | 5.55111512312578E-17 | 0.05 | 0.1 | 0.15 | 0.2 | 0.25 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HNCO | Isocyanic acid | -0.3 |
Most positive difference | CH3CONH2 | Acetamide | -0.0 |